Information card for entry 1540454

Structure parameters

• Formula: C20 H14 S2
• Calculated formula: C20 H14 S2
• SMILES: S1C(=S)c2c(C1(c1ccccc1)c1ccccc1)cccc2
• Title of publication: Non-covalent functionalization of high-surface area nanomaterials: a new class of sorbent materials
• Authors of publication: Nell, Kara M.; Fontenot, Sean A.; Carter, Timothy G.; Warner, Marvin G.; Warner, Cynthia L.; Addleman, R. Shane; Johnson, Darren W.
• Journal of publication: Environ. Sci.: Nano
• Year of publication: 2016
• Journal volume: 3
• Journal issue: 1
• Pages of publication: 138
• a: 8.9174 ± 0.0018 Å
• b: 9.1478 ± 0.0019 Å
• c: 11.846 ± 0.002 Å
• α: 92.804 ± 0.003°
• β: 110.458 ± 0.003°
• γ: 116.89 ± 0.002°
• Cell volume: 782.3 ± 0.3 ų
• Cell temperature: 173 ± 2 K
• Ambient diffraction temperature: 173 ± 2 K
• Number of distinct elements: 3
• Space group number: 2
• Hermann-Mauguin space group symbol: P -1
• Hall space group symbol: -P 1
• Residual factor for all reflections: 0.0512
• Residual factor for significantly intense reflections: 0.0423
• Weighted residual factors for significantly intense reflections: 0.111
• Weighted residual factors for all reflections included in the refinement: 0.1193
• Goodness-of-fit parameter for all reflections included in the refinement: 1.033
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No